N'-(3,5-dimethylphenyl)-N-(2-dodec-3-ynylphenyl)ethane-1,2-diimine;nickel

C28H36N2Ni — CID 87910945

IUPACN'-(3,5-dimethylphenyl)-N-(2-dodec-3-ynylphenyl)ethane-1,2-diimine;nickel
SMILESCCCCCCCCC#CCCc1ccccc1/N=C/C=N/c1cc(C)cc(C)c1.[Ni]
InChIInChI=1S/C28H36N2.Ni/c1-4-5-6-7-8-9-10-11-12-13-16-26-17-14-15-18-28(26)30-20-19-29-27-22-24(2)21-25(3)23-27;/h14-15,17-23H,4-10,13,16H2,1-3H3;/b29-19+,30-20+;
InChIKeyWNNLFKVMAKHLJB-UMMVYMHASA-N
MW459.30 g/mol
LogP8.09
Rot. Bonds11

About N'-(3,5-dimethylphenyl)-N-(2-dodec-3-ynylphenyl)ethane-1,2-diimine;nickel

N'-(3,5-dimethylphenyl)-N-(2-dodec-3-ynylphenyl)ethane-1,2-diimine;nickel (PubChem CID 87910945) has the molecular formula C28H36N2Ni and a molecular weight of 459.30 g/mol. Its IUPAC name is N'-(3,5-dimethylphenyl)-N-(2-dodec-3-ynylphenyl)ethane-1,2-diimine;nickel.

Molecular Properties

Compound NameN'-(3,5-dimethylphenyl)-N-(2-dodec-3-ynylphenyl)ethane-1,2-diimine;nickel
PubChem CID87910945
Molecular FormulaC28H36N2Ni
Molecular Weight459.30 g/mol
Exact Mass458.22
IUPAC NameN'-(3,5-dimethylphenyl)-N-(2-dodec-3-ynylphenyl)ethane-1,2-diimine;nickel
SMILESCCCCCCCCC#CCCc1ccccc1/N=C/C=N/c1cc(C)cc(C)c1.[Ni]
InChIInChI=1S/C28H36N2.Ni/c1-4-5-6-7-8-9-10-11-12-13-16-26-17-14-15-18-28(26)30-20-19-29-27-22-24(2)21-25(3)23-27;/h14-15,17-23H,4-10,13,16H2,1-3H3;/b29-19+,30-20+;
InChIKeyWNNLFKVMAKHLJB-UMMVYMHASA-N
XLogP8.09
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.30
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis(2-octacos-3-ynylphenyl)ethane-1,2-diimine;nickel
CID 87910880
1-N,2-N-bis(2-tridec-4-ynylphenyl)hexane-1,2-diimine;nickel
CID 87875299
1-N,2-N-bis(2-tetracos-4-ynylphenyl)hexane-1,2-diimine;palladium
CID 87912203
5-N,6-N-bis(2-hexacos-3-ynylphenyl)undecane-5,6-diimine
CID 87875951
1-N-(3,4-diethylphenyl)-2-N-(2-tetradec-3-ynylphenyl)hexane-1,2-diimine
CID 91101364
5-N,6-N-bis(2-octadec-4-ynylphenyl)dodecane-5,6-diimine;nickel
CID 87876009
5-N,6-N-bis(2-octacos-4-ynylphenyl)undecane-5,6-diimine;nickel
CID 87876705
5-N,6-N-bis(2-octacos-4-ynylphenyl)undecane-5,6-diimine
CID 87876706
1-N,2-N-bis(2-hept-4-ynylphenyl)hexane-1,2-diimine
CID 87912018
5-N,6-N-bis(2-heptacos-4-ynylphenyl)pentadec-7-yne-5,6-diimine;nickel
CID 87912070
dec-3-ynylbenzene
CID 13130420
1-N,2-N-bis[2-[(E)-dodec-4-enyl]phenyl]hexane-1,2-diimine;nickel
CID 87911160

Frequently Asked Questions

What is the IUPAC name of N'-(3,5-dimethylphenyl)-N-(2-dodec-3-ynylphenyl)ethane-1,2-diimine;nickel?
The IUPAC name of N'-(3,5-dimethylphenyl)-N-(2-dodec-3-ynylphenyl)ethane-1,2-diimine;nickel (CID 87910945) is N'-(3,5-dimethylphenyl)-N-(2-dodec-3-ynylphenyl)ethane-1,2-diimine;nickel.
What is the SMILES notation for N'-(3,5-dimethylphenyl)-N-(2-dodec-3-ynylphenyl)ethane-1,2-diimine;nickel?
The canonical SMILES for N'-(3,5-dimethylphenyl)-N-(2-dodec-3-ynylphenyl)ethane-1,2-diimine;nickel is CCCCCCCCC#CCCc1ccccc1/N=C/C=N/c1cc(C)cc(C)c1.[Ni].
What is the InChIKey of N'-(3,5-dimethylphenyl)-N-(2-dodec-3-ynylphenyl)ethane-1,2-diimine;nickel?
The InChIKey is WNNLFKVMAKHLJB-UMMVYMHASA-N. The full InChI is InChI=1S/C28H36N2.Ni/c1-4-5-6-7-8-9-10-11-12-13-16-26-17-14-15-18-28(26)30-20-19-29-27-22-24(2)21-25(3)23-27;/h14-15,17-23H,4-10,13,16H2,1-3H3;/b29-19+,30-20+;.
What are the key properties of N'-(3,5-dimethylphenyl)-N-(2-dodec-3-ynylphenyl)ethane-1,2-diimine;nickel?
N'-(3,5-dimethylphenyl)-N-(2-dodec-3-ynylphenyl)ethane-1,2-diimine;nickel has a molecular weight of 459.30 g/mol, XLogP of 8.09, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,5-dimethylphenyl)-N-(2-dodec-3-ynylphenyl)ethane-1,2-diimine;nickel is sourced from PubChem (CID 87910945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).